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{
"id": "mp-27829",
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"structure_string": "Rb2 Se1 Cl6\n1.0\n0.000000 5.163608 5.163608\n5.163608 0.000000 5.163608\n5.163608 5.163608 0.000000\nRb Se Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Se\n0.764456 0.764456 0.235544 Cl\n0.764456 0.235544 0.764456 Cl\n0.235544 0.764456 0.235544 Cl\n0.235544 0.235544 0.764456 Cl\n0.235544 0.764456 0.764456 Cl\n0.764456 0.235544 0.235544 Cl\n",
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{
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"created_at": "2022-09-04T14:41:30.029637Z",
"structure_string": "Ba2 La8 Ti8 O30\n1.0\n2.814834 -4.875435 0.000000\n2.814834 4.875435 0.000000\n0.000000 0.000000 22.226902\nBa La Ti O\n2 8 8 30\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.039478 La\n0.333333 0.666667 0.539478 La\n0.666667 0.333333 0.960522 La\n0.666667 0.333333 0.460522 La\n0.666667 0.333333 0.141559 La\n0.666667 0.333333 0.641559 La\n0.333333 0.666667 0.858441 La\n0.333333 0.666667 0.358441 La\n0.333333 0.666667 0.197561 Ti\n0.333333 0.666667 0.697561 Ti\n0.666667 0.333333 0.802439 Ti\n0.666667 0.333333 0.302439 Ti\n0.000000 0.000000 0.088761 Ti\n0.000000 0.000000 0.588761 Ti\n0.000000 0.000000 0.911239 Ti\n0.000000 0.000000 0.411239 Ti\n0.229726 0.887474 0.146784 O\n0.657748 0.770274 0.146784 O\n0.112526 0.342252 0.146784 O\n0.229726 0.342252 0.646784 O\n0.112526 0.770274 0.646784 O\n0.657748 0.887474 0.646784 O\n0.770274 0.112526 0.853216 O\n0.342252 0.229726 0.853216 O\n0.887474 0.657748 0.853216 O\n0.770274 0.657748 0.353216 O\n0.887474 0.229726 0.353216 O\n0.342252 0.112526 0.353216 O\n0.520130 0.000000 0.250000 O\n0.479870 0.479870 0.250000 O\n0.000000 0.520130 0.250000 O\n0.520130 0.520130 0.750000 O\n0.000000 0.479870 0.750000 O\n0.479870 0.000000 0.750000 O\n0.660075 0.762252 0.947620 O\n0.102176 0.339925 0.947620 O\n0.237748 0.897824 0.947620 O\n0.660075 0.897824 0.447620 O\n0.237748 0.339925 0.447620 O\n0.102176 0.762252 0.447620 O\n0.339925 0.237748 0.052380 O\n0.897824 0.660075 0.052380 O\n0.762252 0.102176 0.052380 O\n0.339925 0.102176 0.552380 O\n0.762252 0.660075 0.552380 O\n0.897824 0.237748 0.552380 O\n",
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"density_atomic": 0.07868032553774992,
"volume": 610.0635663609469,
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"formula_full": "Ba2 La8 Ti8 O30",
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"updated_at": "2021-11-28T01:35:09.801000Z",
"spacegroup": 165
},
{
"id": "mp-23947",
"created_at": "2022-09-04T14:46:51.894870Z",
"structure_string": "Cs12 Mg4 H20\n1.0\n8.433291 0.000000 0.000000\n0.000000 8.433291 0.000000\n0.000000 0.000000 12.840824\nCs Mg H\n12 4 20\ndirect\n0.000000 0.500000 0.496256 Cs\n0.500000 0.000000 0.003744 Cs\n0.500000 0.000000 0.503744 Cs\n0.000000 0.500000 0.996256 Cs\n0.680226 0.680226 0.750000 Cs\n0.819774 0.180226 0.750000 Cs\n0.180226 0.819774 0.750000 Cs\n0.319774 0.319774 0.750000 Cs\n0.819774 0.819774 0.250000 Cs\n0.680226 0.319774 0.250000 Cs\n0.319774 0.680226 0.250000 Cs\n0.180226 0.180226 0.250000 Cs\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.741334 H\n0.500000 0.000000 0.758666 H\n0.500000 0.000000 0.258666 H\n0.000000 0.500000 0.241334 H\n0.385334 0.634164 0.587573 H\n0.614666 0.365836 0.587573 H\n0.634164 0.385334 0.912427 H\n0.134164 0.114666 0.587573 H\n0.865836 0.885334 0.587573 H\n0.114666 0.134164 0.912427 H\n0.885334 0.865836 0.912427 H\n0.365836 0.614666 0.912427 H\n0.114666 0.865836 0.412427 H\n0.885334 0.134164 0.412427 H\n0.865836 0.114666 0.087573 H\n0.365836 0.385334 0.412427 H\n0.134164 0.885334 0.087573 H\n0.614666 0.634164 0.087573 H\n0.385334 0.365836 0.087573 H\n0.634164 0.614666 0.412427 H\n",
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"volume": 913.2445018515468,
"volume_molar": 15.276908162350265,
"formula_full": "Cs12 Mg4 H20",
"formula_reduced": "Cs3MgH5",
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},
{
"id": "mp-766441",
"created_at": "2022-09-04T14:40:29.881301Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n5.338015 0.000000 0.000000\n-2.578980 -5.872104 0.000000\n-2.398275 0.088413 -8.332682\nLi V C O\n4 2 4 12\ndirect\n0.231282 0.487451 0.161783 Li\n0.796543 0.963901 0.346077 Li\n0.519796 0.053299 0.668682 Li\n0.594333 0.563219 0.826565 Li\n0.865971 0.496269 0.497924 V\n0.107064 0.010001 0.002340 V\n0.826979 0.609380 0.197597 C\n0.393696 0.093591 0.301498 C\n0.002109 0.905065 0.701385 C\n0.044082 0.406142 0.799151 C\n0.472431 0.033073 0.190495 O\n0.029208 0.555962 0.289259 O\n0.823887 0.670439 0.051021 O\n0.147732 0.108394 0.261520 O\n0.631391 0.601742 0.264543 O\n0.565844 0.138963 0.445067 O\n0.192807 0.452419 0.694887 O\n0.246105 0.959672 0.804985 O\n0.970829 0.850425 0.555722 O\n0.793244 0.905533 0.752863 O\n0.145786 0.362420 0.946309 O\n0.787286 0.403105 0.745410 O\n",
"nsites": 22,
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"spacegroup": 1
},
{
"id": "mp-1227814",
"created_at": "2022-09-04T14:46:40.578208Z",
"structure_string": "Ba1 Sr2 Tm6 O12\n1.0\n0.000000 0.000000 -3.407877\n-5.141193 -8.904822 0.000000\n-5.141182 8.904816 0.000000\nBa Sr Tm O\n1 2 6 12\ndirect\n0.750000 0.000003 0.000004 Ba\n0.750000 0.666671 0.333337 Sr\n0.250000 0.333337 0.666671 Sr\n0.250000 0.347165 0.000888 Tm\n0.250000 0.999110 0.346275 Tm\n0.250000 0.653722 0.652836 Tm\n0.750000 0.650818 0.999858 Tm\n0.750000 0.000144 0.650963 Tm\n0.750000 0.349040 0.349179 Tm\n0.750000 0.307723 0.114247 O\n0.750000 0.885751 0.193473 O\n0.750000 0.806526 0.692280 O\n0.250000 0.709928 0.894611 O\n0.250000 0.105388 0.815324 O\n0.250000 0.184674 0.290055 O\n0.750000 0.395996 0.875141 O\n0.750000 0.124859 0.520857 O\n0.750000 0.479143 0.604001 O\n0.250000 0.601675 0.121941 O\n0.250000 0.878062 0.479736 O\n0.250000 0.520264 0.398324 O\n",
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{
"id": "mp-707956",
"created_at": "2022-09-04T14:46:17.544830Z",
"structure_string": "K4 Li28 H64 N32\n1.0\n-3.645425 3.645425 22.613240\n3.645425 -3.645425 22.613240\n3.645425 3.645425 -22.613240\nK Li H N\n4 28 64 32\ndirect\n0.875000 0.625000 0.750000 K\n0.875000 0.125000 0.250000 K\n0.875000 0.125000 0.750000 K\n0.375000 0.125000 0.250000 K\n0.501680 0.001680 0.500000 Li\n0.751680 0.751680 0.000000 Li\n0.248320 0.248320 0.000000 Li\n0.998320 0.498320 0.500000 Li\n0.806441 0.306441 0.500000 Li\n0.056441 0.056441 0.000000 Li\n0.943559 0.943559 0.000000 Li\n0.693559 0.193559 0.500000 Li\n0.558778 0.058778 0.500000 Li\n0.808778 0.808778 0.000000 Li\n0.191222 0.191222 0.000000 Li\n0.941222 0.441222 0.500000 Li\n0.445386 0.945386 0.500000 Li\n0.695386 0.695386 0.000000 Li\n0.304614 0.304614 0.000000 Li\n0.054614 0.554614 0.500000 Li\n0.305399 0.805399 0.500000 Li\n0.555399 0.555399 0.000000 Li\n0.444601 0.444601 0.000000 Li\n0.194601 0.694601 0.500000 Li\n0.956484 0.456393 0.021726 Li\n0.434667 0.934758 0.978274 Li\n0.684758 0.206484 0.000091 Li\n0.206393 0.684667 0.999909 Li\n0.793516 0.793607 0.478274 Li\n0.315333 0.315242 0.521726 Li\n0.065242 0.043516 0.499909 Li\n0.543607 0.565333 0.500091 Li\n0.699184 0.464057 0.637411 H\n0.826646 0.061773 0.362589 H\n0.811773 0.949184 0.735126 H\n0.214057 0.076646 0.264874 H\n0.050816 0.785943 0.862589 H\n0.923354 0.188227 0.137411 H\n0.938227 0.300816 0.764874 H\n0.535943 0.173354 0.235126 H\n0.901508 0.508853 0.845462 H\n0.663391 0.056045 0.154538 H\n0.806045 0.151508 0.892654 H\n0.258853 0.913391 0.107346 H\n0.848492 0.741147 0.654538 H\n0.086609 0.193955 0.345462 H\n0.943955 0.098492 0.607346 H\n0.491147 0.336609 0.392654 H\n0.570125 0.419568 0.787810 H\n0.631758 0.782316 0.212190 H\n0.532316 0.820125 0.650558 H\n0.169568 0.881758 0.349442 H\n0.179875 0.830432 0.712190 H\n0.118242 0.467684 0.287810 H\n0.217684 0.429875 0.849442 H\n0.580432 0.368242 0.150558 H\n0.714686 0.335554 0.890323 H\n0.445231 0.824363 0.109677 H\n0.574363 0.964686 0.879132 H\n0.085554 0.695231 0.120868 H\n0.035314 0.914446 0.609677 H\n0.304769 0.425637 0.390323 H\n0.175637 0.285314 0.620868 H\n0.664446 0.554769 0.379132 H\n0.393564 0.000085 0.841497 H\n0.158588 0.552066 0.158503 H\n0.302066 0.643564 0.893479 H\n0.750085 0.408588 0.106521 H\n0.356436 0.249915 0.658503 H\n0.591412 0.697934 0.341497 H\n0.447934 0.606436 0.606521 H\n0.999915 0.841412 0.393479 H\n0.181384 0.963149 0.624259 H\n0.338890 0.557125 0.375741 H\n0.307125 0.431384 0.718235 H\n0.713149 0.588890 0.281765 H\n0.568616 0.286851 0.875741 H\n0.411110 0.692875 0.124259 H\n0.442875 0.818616 0.781765 H\n0.036851 0.661110 0.218235 H\n0.133401 0.776547 0.713346 H\n0.063201 0.420055 0.286654 H\n0.170055 0.383401 0.856854 H\n0.526547 0.313201 0.143146 H\n0.616599 0.473453 0.786654 H\n0.686799 0.829945 0.213346 H\n0.579945 0.866599 0.643146 H\n0.223453 0.936799 0.356854 H\n0.957592 0.898036 0.676417 H\n0.221620 0.281175 0.323583 H\n0.031175 0.207592 0.559555 H\n0.648036 0.471620 0.440445 H\n0.792408 0.351964 0.823583 H\n0.528380 0.968825 0.176417 H\n0.718825 0.042408 0.940445 H\n0.101964 0.778380 0.059555 H\n0.764637 0.543602 0.744123 N\n0.799479 0.020515 0.255877 N\n0.770515 0.014637 0.721036 N\n0.293602 0.049479 0.278964 N\n0.985363 0.706398 0.755877 N\n0.950521 0.229485 0.244123 N\n0.979485 0.235363 0.778964 N\n0.456398 0.200521 0.221036 N\n0.574628 0.332749 0.744770 N\n0.587978 0.829857 0.255230 N\n0.579857 0.824628 0.741879 N\n0.082749 0.837978 0.258121 N\n0.175372 0.917251 0.755230 N\n0.162022 0.420143 0.244770 N\n0.170143 0.425372 0.758121 N\n0.667251 0.412022 0.241879 N\n0.260902 0.039908 0.744199 N\n0.295709 0.516703 0.255801 N\n0.266703 0.510902 0.720994 N\n0.789908 0.545709 0.279006 N\n0.489098 0.210092 0.755801 N\n0.454291 0.733297 0.244199 N\n0.483297 0.739098 0.779006 N\n0.960092 0.704291 0.220994 N\n0.066820 0.834352 0.739589 N\n0.094763 0.327231 0.260411 N\n0.077231 0.316820 0.732468 N\n0.584352 0.344763 0.267532 N\n0.683180 0.415648 0.760411 N\n0.655237 0.922769 0.239589 N\n0.672769 0.933180 0.767532 N\n0.165648 0.905237 0.232468 N\n",
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"formula_full": "K4 Li28 H64 N32",
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{
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